(E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride

C22H30ClN3O3 — CID 67753243

IUPAC(E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
SMILESCOc1cc(/C=C/C(=O)NC2CCC(C)CC2)ccc1OCCc1ccn[nH]1.Cl
InChIInChI=1S/C22H29N3O3.ClH/c1-16-3-7-18(8-4-16)24-22(26)10-6-17-5-9-20(21(15-17)27-2)28-14-12-19-11-13-23-25-19;/h5-6,9-11,13,15-16,18H,3-4,7-8,12,14H2,1-2H3,(H,23,25)(H,24,26);1H/b10-6+;
InChIKeyDZSLVKBTFYVHDY-AAGWESIMSA-N
MW419.95 g/mol
LogP4.17
Rot. Bonds8

About (E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride

(E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride (PubChem CID 67753243) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
PubChem CID67753243
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Name(E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
SMILESCOc1cc(/C=C/C(=O)NC2CCC(C)CC2)ccc1OCCc1ccn[nH]1.Cl
InChIInChI=1S/C22H29N3O3.ClH/c1-16-3-7-18(8-4-16)24-22(26)10-6-17-5-9-20(21(15-17)27-2)28-14-12-19-11-13-23-25-19;/h5-6,9-11,13,15-16,18H,3-4,7-8,12,14H2,1-2H3,(H,23,25)(H,24,26);1H/b10-6+;
InChIKeyDZSLVKBTFYVHDY-AAGWESIMSA-N
XLogP4.17
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-chloroethoxy)-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 54496870
(E)-3-[4-(5-chloropentoxy)-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 19004737
3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 56990376
CID 67753006
CID 67753006
sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate
CID 67752974
(E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 19004720
ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate
CID 54497397
bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 67753060
3-(4-butoxy-3-methoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767416
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)prop-2-enamide
CID 74514644
sodium 2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate
CID 67752639
ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate
CID 19004746

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride (CID 67753243) is (E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride is COc1cc(/C=C/C(=O)NC2CCC(C)CC2)ccc1OCCc1ccn[nH]1.Cl.
What is the InChIKey of (E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride?
The InChIKey is DZSLVKBTFYVHDY-AAGWESIMSA-N. The full InChI is InChI=1S/C22H29N3O3.ClH/c1-16-3-7-18(8-4-16)24-22(26)10-6-17-5-9-20(21(15-17)27-2)28-14-12-19-11-13-23-25-19;/h5-6,9-11,13,15-16,18H,3-4,7-8,12,14H2,1-2H3,(H,23,25)(H,24,26);1H/b10-6+;.
What are the key properties of (E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride?
(E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride has a molecular weight of 419.95 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 67753243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).